CID 34747

7-deoxyheptose

Structural Information

Molecular Formula

C₇H₁₄O₆

SMILES

CC(C(C(C(C(C=O)O)O)O)O)O

InChI

InChI=1S/C7H14O6/c1-3(9)5(11)7(13)6(12)4(10)2-8/h2-7,9-13H,1H3

InChIKey

NUYNQYILQHTROB-UHFFFAOYSA-N

Compound name

2,3,4,5,6-pentahydroxyheptanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 194.07904 Da
Monoisotopic Mass: -3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	195.086316	142.7
[M+Na]+	217.068258	146.1
[M-H]-	193.071764	135.8
[M+NH4]+	212.112863	157.9
[M+K]+	233.042198	146.2
[M+H-H2O]+	177.076300	138.2
[M+HCOO]-	239.077241	155.1
[M+CH3COO]-	253.092891	174.1
[M+Na-2H]-	215.053706	140.1
[M]+	194.07849142	139.5
[M]-	194.07958858	139.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe